(NE)-N-[3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]chromen-2-ylidene]-4-methylbenzenesulfonamide

C30H29NO7S — CID 134836776

IUPAC(NE)-N-[3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]chromen-2-ylidene]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=c2/oc3ccccc3cc2[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C30H29NO7S/c1-19-13-15-22(16-14-19)39(32,33)31-28-23(17-21-11-7-8-12-24(21)35-28)25-26(34-18-20-9-5-4-6-10-20)27-29(36-25)38-30(2,3)37-27/h4-17,25-27,29H,18H2,1-3H3/b31-28+/t25-,26+,27-,29-/m1/s1
InChIKeyFBPPQOSUAAKCHK-IJMCABHBSA-N
MW547.63 g/mol
LogP5.17
Rot. Bonds6

About (NE)-N-[3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]chromen-2-ylidene]-4-methylbenzenesulfonamide

(NE)-N-[3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]chromen-2-ylidene]-4-methylbenzenesulfonamide (PubChem CID 134836776) has the molecular formula C30H29NO7S and a molecular weight of 547.63 g/mol. Its IUPAC name is (NE)-N-[3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]chromen-2-ylidene]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name(NE)-N-[3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]chromen-2-ylidene]-4-methylbenzenesulfonamide
PubChem CID134836776
Molecular FormulaC30H29NO7S
Molecular Weight547.63 g/mol
Exact Mass547.17
IUPAC Name(NE)-N-[3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]chromen-2-ylidene]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=c2/oc3ccccc3cc2[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C30H29NO7S/c1-19-13-15-22(16-14-19)39(32,33)31-28-23(17-21-11-7-8-12-24(21)35-28)25-26(34-18-20-9-5-4-6-10-20)27-29(36-25)38-30(2,3)37-27/h4-17,25-27,29H,18H2,1-3H3/b31-28+/t25-,26+,27-,29-/m1/s1
InChIKeyFBPPQOSUAAKCHK-IJMCABHBSA-N
XLogP5.17
TPSA96.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.63
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (NE)-N-[3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]chromen-2-ylidene]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

N-[(Z)-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino]-4-methylbenzenesulfonamide
CID 45378579
(5S)-2,2-dimethyl-5-naphthalen-2-yl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 154713978
1-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzyl-2-(4-methylphenyl)sulfonylethanamine
CID 11512177
[(3S,5S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-1,2-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
CID 11387795
[(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl] acetate
CID 101006350
[(2R,3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azido-3-hydroxypropyl] 4-methylbenzenesulfonate
CID 23258730
(3aR,5R,6aS)-5-cyclopropyl-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 162493069
(3aR,6S,7S)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 70841952
(3aS,6S,7aS)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 59491267
[(1S)-1-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-trimethylphosphaniumylethyl] sulfate
CID 11744381
(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydro(2,3,4,5-13C4)furano[2,3-d](4,5-13C2)[1,3]dioxole-5-carbaldehyde
CID 11022391
(3aR,5S,6S,6aR)-2,2-dimethyl-5-[(2R)-(313C)oxiran-2-yl]-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11220088

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]chromen-2-ylidene]-4-methylbenzenesulfonamide?
The IUPAC name of (NE)-N-[3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]chromen-2-ylidene]-4-methylbenzenesulfonamide (CID 134836776) is (NE)-N-[3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]chromen-2-ylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for (NE)-N-[3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]chromen-2-ylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for (NE)-N-[3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]chromen-2-ylidene]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)/N=c2/oc3ccccc3cc2[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc2ccccc2)cc1.
What is the InChIKey of (NE)-N-[3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]chromen-2-ylidene]-4-methylbenzenesulfonamide?
The InChIKey is FBPPQOSUAAKCHK-IJMCABHBSA-N. The full InChI is InChI=1S/C30H29NO7S/c1-19-13-15-22(16-14-19)39(32,33)31-28-23(17-21-11-7-8-12-24(21)35-28)25-26(34-18-20-9-5-4-6-10-20)27-29(36-25)38-30(2,3)37-27/h4-17,25-27,29H,18H2,1-3H3/b31-28+/t25-,26+,27-,29-/m1/s1.
What are the key properties of (NE)-N-[3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]chromen-2-ylidene]-4-methylbenzenesulfonamide?
(NE)-N-[3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]chromen-2-ylidene]-4-methylbenzenesulfonamide has a molecular weight of 547.63 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]chromen-2-ylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 134836776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).